N-[4-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-phenylbenzamide

C23H23ClN4O2 — CID 166634633

IUPACN-[4-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-phenylbenzamide
SMILESCC(=O)NCCNCc1ccnc(NC(=O)c2cccc(-c3ccccc3)c2Cl)c1
InChIInChI=1S/C23H23ClN4O2/c1-16(29)26-13-12-25-15-17-10-11-27-21(14-17)28-23(30)20-9-5-8-19(22(20)24)18-6-3-2-4-7-18/h2-11,14,25H,12-13,15H2,1H3,(H,26,29)(H,27,28,30)
InChIKeyVHAMOVQUBMFFIW-UHFFFAOYSA-N
MW422.92 g/mol
LogP3.88
Rot. Bonds8

About N-[4-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-phenylbenzamide

N-[4-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-phenylbenzamide (PubChem CID 166634633) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is N-[4-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-phenylbenzamide
PubChem CID166634633
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC NameN-[4-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-phenylbenzamide
SMILESCC(=O)NCCNCc1ccnc(NC(=O)c2cccc(-c3ccccc3)c2Cl)c1
InChIInChI=1S/C23H23ClN4O2/c1-16(29)26-13-12-25-15-17-10-11-27-21(14-17)28-23(30)20-9-5-8-19(22(20)24)18-6-3-2-4-7-18/h2-11,14,25H,12-13,15H2,1H3,(H,26,29)(H,27,28,30)
InChIKeyVHAMOVQUBMFFIW-UHFFFAOYSA-N
XLogP3.88
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-phenylbenzamide?
The IUPAC name of N-[4-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-phenylbenzamide (CID 166634633) is N-[4-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-phenylbenzamide.
What is the SMILES notation for N-[4-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-phenylbenzamide?
The canonical SMILES for N-[4-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-phenylbenzamide is CC(=O)NCCNCc1ccnc(NC(=O)c2cccc(-c3ccccc3)c2Cl)c1.
What is the InChIKey of N-[4-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-phenylbenzamide?
The InChIKey is VHAMOVQUBMFFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c1-16(29)26-13-12-25-15-17-10-11-27-21(14-17)28-23(30)20-9-5-8-19(22(20)24)18-6-3-2-4-7-18/h2-11,14,25H,12-13,15H2,1H3,(H,26,29)(H,27,28,30).
What are the key properties of N-[4-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-phenylbenzamide?
N-[4-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-phenylbenzamide has a molecular weight of 422.92 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-phenylbenzamide is sourced from PubChem (CID 166634633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).